H2O molecule adsorption on s-triazine-based g-C3N4

The interaction between a gas molecule and photocatalyst is vital to trigger photocatalytic reaction. surface state of affects much in this interaction. Herein, adsorption H 2 O molecules on s -triazine-based g-C 3 N 4 was thoroughly studied by first-principle calculation. Although various initial models with multifarious locations were built, the optimized strong energy pointed same configuration, which hold an upright orientation above corrugated monolayer. An intermolecular O–H…N hydrogen bond formed via binding polar O–H two-coordinated electron-rich nitrogen atom . Under bridging effect bond, electrons would transfer from molecule, thereby lowering Fermi level enlarging work function Interestingly, regardless substitute, i.e. multilayer, large supercell nanotube, system highly reproducible, as its geometry structure electronic property remained unchanged. In addition, nonmetal element doping explored. This not only disclosed preferential adsorbed architecture established but also contributed deep understanding design water-splitting process -based photocatalysts. First-principles calculation results bond. shared different substrates, including nanotube.